1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 420677
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCCn2nccc2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCCn1cccn1
• InChI: InChI=1S/C19H25N3OS/c1-16-6-2-3-7-18(16)24-17-9-14-21(15-10-17)19(23)8-4-12-22-13-5-11-20-22/h2-3,5-7,11,13,17H,4,8-10,12,14-15H2,1H3
• InChIKey: GIBDBELEYOEBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7890015
• LogD (pH = 7.4): 2.789136
• Log P: 2.7891376
• 摩尔折射率: 111.5355 cm^3
• 极化性: 38.594215 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6